Home > Chemistry > Other > Volume-6 > Issue-3 > DFT Calculations, FT Raman, FTIR Spectra and Vibrational Assignment of 2-amino 5-bromobenzoic Acid

DFT Calculations, FT Raman, FTIR Spectra and Vibrational Assignment of 2-amino 5-bromobenzoic Acid

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DFT Calculations, FT Raman, FTIR Spectra and Vibrational Assignment of 2-amino 5-bromobenzoic Acid


Virender Kumar | Meenu Sharma | Lokesh Sharma



Virender Kumar | Meenu Sharma | Lokesh Sharma "DFT Calculations, FT Raman, FTIR Spectra and Vibrational Assignment of 2-amino 5-bromobenzoic Acid" Published in International Journal of Trend in Scientific Research and Development (ijtsrd), ISSN: 2456-6470, Volume-6 | Issue-3, April 2022, pp.486-497, URL: https://www.ijtsrd.com/papers/ijtsrd49568.pdf

The experimental FT-IR and FT-Raman spectra of the molecule 2-amino-5-bromobenzoic acid has been recorded and analyzed in the region 4000–400 cm-1 and 3500–50 cm-1, respectively. 2-amino-5-bromobenzoic acid, a single crystal, belongs to the amino acid group. The observed bands were interpreted with the aid of normal coordinate analysis and force field calculations. Molecular structure, vibrational wavenumbers and complete vibrational analysis of 2-amino-5-bromobenzoic acid is performed by combining the experimental and theoretical information based on density functional theory (DFT) using B3LYP functional theory (DFT) using B3LYP functional with 6-311+G and 6-3++G basis sets. The complete assignments were performed on the basis of the potential energy distribution (PED) of the vibrational modes, calculated with scaled quantum mechanical (SQM) method. The molecular structure and vibrational frequencies, infrared intensities and Raman scattering actives have been calculated frequency showed the best agreement with experimental results. The molecule has been studied for optical properties. The quantitative analysis on the molecule had been carried out using Fourier transform infrared (FTIR) and Fourier transforms Raman (FT-Raman) spectral measurements. FT-IR and FT-Raman analysis were carried out in an integral approach. The normalized frequencies were observed with scaled values and were compared with experimental FT-IR and FT-Raman spectra. Most of the modes have wavenumbers in the expected range and the error obtained was very rare in general. The optimized geometric parameters (bond lengths and bond angles) were given and are in agreement with the corresponding experimental values. The biological activity of 2-amino-5-bromo benzoic acid has been predicted based on these values. The Fourier-transform Raman and infrared spectra of 2-amino-5-bromo benzoic acid has been recorded and analyzed2.

2-Amino-5-bromobenzoic acid, DFTTD-DFT calculations, FT-IR, FT-Raman and UV spectra


IJTSRD49568
Volume-6 | Issue-3, April 2022
486-497
IJTSRD | www.ijtsrd.com | E-ISSN 2456-6470
Copyright © 2019 by author(s) and International Journal of Trend in Scientific Research and Development Journal. This is an Open Access article distributed under the terms of the Creative Commons Attribution License (CC BY 4.0) (http://creativecommons.org/licenses/by/4.0)

International Journal of Trend in Scientific Research and Development - IJTSRD having online ISSN 2456-6470. IJTSRD is a leading Open Access, Peer-Reviewed International Journal which provides rapid publication of your research articles and aims to promote the theory and practice along with knowledge sharing between researchers, developers, engineers, students, and practitioners working in and around the world in many areas like Sciences, Technology, Innovation, Engineering, Agriculture, Management and many more and it is recommended by all Universities, review articles and short communications in all subjects. IJTSRD running an International Journal who are proving quality publication of peer reviewed and refereed international journals from diverse fields that emphasizes new research, development and their applications. IJTSRD provides an online access to exchange your research work, technical notes & surveying results among professionals throughout the world in e-journals. IJTSRD is a fastest growing and dynamic professional organization. The aim of this organization is to provide access not only to world class research resources, but through its professionals aim to bring in a significant transformation in the real of open access journals and online publishing.

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